[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C36H51N6O10P — CID 166914076

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 166914076) has the molecular formula C36H51N6O10P and a molecular weight of 758.81 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 166914076
• Molecular Formula: C36H51N6O10P
• Molecular Weight: 758.81 g/mol
• Exact Mass: 758.34
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: CCC(C)(C)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C36H51N6O10P/c1-10-35(7,8)20-47-34(45)24(6)41-53(46,52-25-14-12-11-13-15-25)48-18-27-29(49-32(43)22(2)3)30(50-33(44)23(4)5)36(51-27,19-38-9)28-17-16-26-31(37)39-21-40-42(26)28/h11-17,19,21-24,27,29-30H,10,18,20H2,1-9H3,(H,41,46)(H2,37,39,40)/b38-19+/t24-,27+,29+,30+,36-,53?/m0/s1
• InChIKey: WKDWRCLSGLNFDX-ANSMVPRVSA-N
• XLogP: 4.90
• TPSA: 204.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.81
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 166914076) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CCC(C)(C)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is WKDWRCLSGLNFDX-ANSMVPRVSA-N. The full InChI is InChI=1S/C36H51N6O10P/c1-10-35(7,8)20-47-34(45)24(6)41-53(46,52-25-14-12-11-13-15-25)48-18-27-29(49-32(43)22(2)3)30(50-33(44)23(4)5)36(51-27,19-38-9)28-17-16-26-31(37)39-21-40-42(26)28/h11-17,19,21-24,27,29-30H,10,18,20H2,1-9H3,(H,41,46)(H2,37,39,40)/b38-19+/t24-,27+,29+,30+,36-,53?/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 758.81 g/mol, XLogP of 4.90, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(methyliminomethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 166914076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).